| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4164360
Max Phase: Preclinical
Molecular Formula: C54H71N5O9
Molecular Weight: 934.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCC(=O)N(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](c7ccc8ccncc8c7)CC[C@@H]65)C4)c3C2=O)C1=O
Standard InChI: InChI=1S/C54H71N5O9/c1-53-20-16-39(33-38(53)10-11-40-43-13-12-42(54(43,2)21-17-44(40)53)36-9-8-35-18-22-55-34-37(35)32-36)57(3)48(61)19-24-65-26-28-67-30-31-68-29-27-66-25-23-56-45-7-5-6-41-49(45)52(64)59(50(41)62)46-14-15-47(60)58(4)51(46)63/h5-9,18,22,32,34,38-40,42-44,46,56H,10-17,19-21,23-31,33H2,1-4H3/t38-,39-,40-,42+,43-,44-,46?,53-,54+/m0/s1
Standard InChI Key: XJIWJPHEXUSFLF-ZSXKPDGPSA-N
Associated Targets(Human)
Cereblon/Cyclin-dependent kinase 8 13 Activities
Cell division protein kinase 8 1536 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 934.19 | Molecular Weight (Monoisotopic): 933.5252 | AlogP: 7.50 | #Rotatable Bonds: 19 |
| Polar Surface Area: 156.91 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 5.38 | CX LogP: 5.68 | CX LogD: 5.67 |
| Aromatic Rings: 3 | Heavy Atoms: 68 | QED Weighted: 0.09 | Np Likeness Score: 0.12 |
References
| 1. Hatcher JM, Wang ES, Johannessen L, Kwiatkowski N, Sim T, Gray NS.. (2018) Development of Highly Potent and Selective Steroidal Inhibitors and Degraders of CDK8., 9 (6): [PMID:29937979] [10.1021/acsmedchemlett.8b00011] |
Source
Source(1):